(4S,5R)-5-(2-azido-1,1-difluoroethyl)-4-(cyclohexylmethyl)-1,3-oxazolidin-2-one

C12H18F2N4O2 — CID 22847402

IUPAC(4S,5R)-5-(2-azido-1,1-difluoroethyl)-4-(cyclohexylmethyl)-1,3-oxazolidin-2-one
SMILES[N-]=[N+]=NCC(F)(F)[C@@H]1OC(=O)N[C@H]1CC1CCCCC1
InChIInChI=1S/C12H18F2N4O2/c13-12(14,7-16-18-15)10-9(17-11(19)20-10)6-8-4-2-1-3-5-8/h8-10H,1-7H2,(H,17,19)/t9-,10+/m0/s1
InChIKeyCJUPJRUWFIBKMN-VHSXEESVSA-N
MW288.30 g/mol
LogP3.38
Rot. Bonds5

About (4S,5R)-5-(2-azido-1,1-difluoroethyl)-4-(cyclohexylmethyl)-1,3-oxazolidin-2-one

(4S,5R)-5-(2-azido-1,1-difluoroethyl)-4-(cyclohexylmethyl)-1,3-oxazolidin-2-one (PubChem CID 22847402) has the molecular formula C12H18F2N4O2 and a molecular weight of 288.30 g/mol. Its IUPAC name is (4S,5R)-5-(2-azido-1,1-difluoroethyl)-4-(cyclohexylmethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-5-(2-azido-1,1-difluoroethyl)-4-(cyclohexylmethyl)-1,3-oxazolidin-2-one
PubChem CID22847402
Molecular FormulaC12H18F2N4O2
Molecular Weight288.30 g/mol
Exact Mass288.14
IUPAC Name(4S,5R)-5-(2-azido-1,1-difluoroethyl)-4-(cyclohexylmethyl)-1,3-oxazolidin-2-one
SMILES[N-]=[N+]=NCC(F)(F)[C@@H]1OC(=O)N[C@H]1CC1CCCCC1
InChIInChI=1S/C12H18F2N4O2/c13-12(14,7-16-18-15)10-9(17-11(19)20-10)6-8-4-2-1-3-5-8/h8-10H,1-7H2,(H,17,19)/t9-,10+/m0/s1
InChIKeyCJUPJRUWFIBKMN-VHSXEESVSA-N
XLogP3.38
TPSA87.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-(2-azido-1,1-difluoroethyl)-4-(cyclohexylmethyl)-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-5-(2-azido-1,1-difluoroethyl)-4-(cyclohexylmethyl)-1,3-oxazolidin-2-one (CID 22847402) is (4S,5R)-5-(2-azido-1,1-difluoroethyl)-4-(cyclohexylmethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-5-(2-azido-1,1-difluoroethyl)-4-(cyclohexylmethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-5-(2-azido-1,1-difluoroethyl)-4-(cyclohexylmethyl)-1,3-oxazolidin-2-one is [N-]=[N+]=NCC(F)(F)[C@@H]1OC(=O)N[C@H]1CC1CCCCC1.
What is the InChIKey of (4S,5R)-5-(2-azido-1,1-difluoroethyl)-4-(cyclohexylmethyl)-1,3-oxazolidin-2-one?
The InChIKey is CJUPJRUWFIBKMN-VHSXEESVSA-N. The full InChI is InChI=1S/C12H18F2N4O2/c13-12(14,7-16-18-15)10-9(17-11(19)20-10)6-8-4-2-1-3-5-8/h8-10H,1-7H2,(H,17,19)/t9-,10+/m0/s1.
What are the key properties of (4S,5R)-5-(2-azido-1,1-difluoroethyl)-4-(cyclohexylmethyl)-1,3-oxazolidin-2-one?
(4S,5R)-5-(2-azido-1,1-difluoroethyl)-4-(cyclohexylmethyl)-1,3-oxazolidin-2-one has a molecular weight of 288.30 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-(2-azido-1,1-difluoroethyl)-4-(cyclohexylmethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 22847402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).